#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303323
loop_
_publ_author_name
'Kogularamanan Suntharalingam'
'Andrew J. P. White'
'Ramon Vilar'
_publ_section_title
;
Synthesis, Structural Characterization, and Quadruplex DNA Binding Studies
of Platinum(II)-Terpyridine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9427
_journal_page_last               9435
_journal_paper_doi               10.1021/ic901319n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C22 H24 Cl N4 O Pt, C2 H6 Cl3 O Pt S, C3 H6 O'
_chemical_formula_sum            'C27 H36 Cl4 N4 O3 Pt2 S'
_chemical_formula_weight         1028.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.323(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2194(2)
_cell_length_b                   18.4980(5)
_cell_length_c                   24.3290(8)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.7718
_cell_measurement_theta_min      1.8142
_cell_volume                     3248.14(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16922
_diffrn_reflns_theta_full        61.50
_diffrn_reflns_theta_max         62.92
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3988
_reflns_number_total             5082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901319n_si_002_1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.27091(3) 0.476629(15) 0.551290(10) 0.03477(10) Uani 1 1 d . . .
Cl1 Cl 0.3166(2) 0.45289(10) 0.64364(6) 0.0503(4) Uani 1 1 d . . .
N1 N 0.2371(7) 0.4972(3) 0.47344(19) 0.0313(12) Uani 1 1 d . . .
C2 C 0.2220(8) 0.5650(4) 0.4568(2) 0.0353(15) Uani 1 1 d . . .
C3 C 0.1934(8) 0.5818(4) 0.4018(2) 0.0387(16) Uani 1 1 d . . .
H3A H 0.1831 0.6305 0.3898 0.046 Uiso 1 1 calc R . .
C4 C 0.1803(9) 0.5242(4) 0.3648(2) 0.0370(15) Uani 1 1 d . . .
C5 C 0.1952(8) 0.4526(3) 0.3832(2) 0.0352(15) Uani 1 1 d . . .
H5A H 0.1854 0.4135 0.3580 0.042 Uiso 1 1 calc R . .
C6 C 0.2243(8) 0.4401(4) 0.4383(2) 0.0346(15) Uani 1 1 d . . .
C7 C 0.2434(8) 0.6171(4) 0.5036(2) 0.0382(16) Uani 1 1 d . . .
N8 N 0.2682(6) 0.5850(3) 0.55415(19) 0.0375(13) Uani 1 1 d . . .
C9 C 0.2884(9) 0.6277(4) 0.5982(3) 0.0443(17) Uani 1 1 d . . .
H9A H 0.3052 0.6060 0.6333 0.053 Uiso 1 1 calc R . .
C10 C 0.2858(9) 0.7009(4) 0.5945(3) 0.0478(18) Uani 1 1 d . . .
H10A H 0.2981 0.7294 0.6269 0.057 Uiso 1 1 calc R . .
C11 C 0.2653(9) 0.7339(4) 0.5440(3) 0.0503(19) Uani 1 1 d . . .
H11A H 0.2678 0.7851 0.5410 0.060 Uiso 1 1 calc R . .
C12 C 0.2410(9) 0.6913(4) 0.4977(3) 0.0398(16) Uani 1 1 d . . .
H12A H 0.2230 0.7127 0.4625 0.048 Uiso 1 1 calc R . .
C13 C 0.2402(8) 0.3694(4) 0.4662(2) 0.0356(15) Uani 1 1 d . . .
N14 N 0.2603(6) 0.3743(3) 0.5232(2) 0.0345(12) Uani 1 1 d . . .
C15 C 0.2707(8) 0.3133(4) 0.5523(3) 0.0412(16) Uani 1 1 d . . .
H15A H 0.2813 0.3162 0.5912 0.049 Uiso 1 1 calc R . .
C16 C 0.2665(9) 0.2462(4) 0.5279(3) 0.0472(17) Uani 1 1 d . . .
H16A H 0.2734 0.2037 0.5498 0.057 Uiso 1 1 calc R . .
C17 C 0.2523(9) 0.2410(4) 0.4720(3) 0.0432(16) Uani 1 1 d . . .
H17A H 0.2535 0.1950 0.4546 0.052 Uiso 1 1 calc R . .
C18 C 0.2362(9) 0.3036(4) 0.4408(3) 0.0397(16) Uani 1 1 d . . .
H18A H 0.2224 0.3007 0.4020 0.048 Uiso 1 1 calc R . .
O19 O 0.1513(6) 0.5325(2) 0.31076(16) 0.0410(11) Uani 1 1 d . . .
C20 C 0.1335(10) 0.6050(4) 0.2890(3) 0.0446(17) Uani 1 1 d . . .
H20A H 0.2384 0.6350 0.3026 0.054 Uiso 1 1 calc R . .
H20B H 0.0172 0.6271 0.3018 0.054 Uiso 1 1 calc R . .
C21 C 0.1318(9) 0.6028(4) 0.2275(3) 0.0432(17) Uani 1 1 d . . .
H21A H 0.0567 0.5611 0.2147 0.052 Uiso 1 1 calc R . .
H21B H 0.0723 0.6473 0.2130 0.052 Uiso 1 1 calc R . .
N22 N 0.3191(7) 0.5968(3) 0.2054(2) 0.0430(14) Uani 1 1 d . . .
C23 C 0.3221(10) 0.6215(4) 0.1484(3) 0.057(2) Uani 1 1 d . . .
H23A H 0.2665 0.6703 0.1456 0.068 Uiso 1 1 calc R . .
H23B H 0.2473 0.5884 0.1249 0.068 Uiso 1 1 calc R . .
C24 C 0.5161(11) 0.6238(5) 0.1285(3) 0.068(2) Uani 1 1 d . . .
H24A H 0.5870 0.6605 0.1498 0.081 Uiso 1 1 calc R . .
H24B H 0.5143 0.6387 0.0894 0.081 Uiso 1 1 calc R . .
C25 C 0.6131(12) 0.5514(5) 0.1341(3) 0.075(3) Uani 1 1 d . . .
H25A H 0.5568 0.5165 0.1077 0.090 Uiso 1 1 calc R . .
H25B H 0.7456 0.5569 0.1253 0.090 Uiso 1 1 calc R . .
C26 C 0.5964(12) 0.5235(5) 0.1912(4) 0.081(3) Uani 1 1 d . . .
H26A H 0.6723 0.5537 0.2166 0.097 Uiso 1 1 calc R . .
H26B H 0.6449 0.4735 0.1930 0.097 Uiso 1 1 calc R . .
C27 C 0.3947(11) 0.5241(4) 0.2094(3) 0.058(2) Uani 1 1 d . . .
H27A H 0.3200 0.4909 0.1859 0.070 Uiso 1 1 calc R . .
H27B H 0.3885 0.5068 0.2479 0.070 Uiso 1 1 calc R . .
Pt2 Pt 0.21718(4) 0.798466(15) 0.293476(11) 0.03640(10) Uani 1 1 d . . .
Cl2 Cl -0.0412(2) 0.79807(12) 0.34878(7) 0.0644(6) Uani 1 1 d . . .
Cl3 Cl 0.3896(2) 0.77198(10) 0.37135(6) 0.0520(4) Uani 1 1 d . . .
Cl4 Cl 0.0404(2) 0.82365(13) 0.21626(7) 0.0631(6) Uani 1 1 d . . .
S30 S 0.4684(2) 0.80147(8) 0.24392(6) 0.0351(4) Uani 1 1 d . . .
O30 O 0.4513(6) 0.8045(2) 0.18378(17) 0.0433(11) Uani 1 1 d . . .
C31 C 0.5950(9) 0.8778(4) 0.2651(3) 0.0481(18) Uani 1 1 d . . .
H31A H 0.7087 0.8811 0.2440 0.072 Uiso 1 1 calc R . .
H31B H 0.6271 0.8737 0.3043 0.072 Uiso 1 1 calc R . .
H31C H 0.5200 0.9213 0.2588 0.072 Uiso 1 1 calc R . .
C32 C 0.6154(9) 0.7280(4) 0.2611(3) 0.0447(17) Uani 1 1 d . . .
H32A H 0.7265 0.7301 0.2388 0.067 Uiso 1 1 calc R . .
H32B H 0.5498 0.6825 0.2539 0.067 Uiso 1 1 calc R . .
H32C H 0.6513 0.7308 0.3001 0.067 Uiso 1 1 calc R . .
O40 O 0.4731(10) 0.8918(4) 0.5125(3) 0.104(2) Uani 1 1 d . . .
C40 C 0.3971(18) 0.9173(5) 0.4710(4) 0.090(3) Uani 1 1 d . . .
C41 C 0.1921(15) 0.9220(7) 0.4652(5) 0.113(4) Uani 1 1 d . . .
H41A H 0.1353 0.9010 0.4977 0.169 Uiso 1 1 calc R . .
H41B H 0.1505 0.8953 0.4323 0.169 Uiso 1 1 calc R . .
H41C H 0.1551 0.9728 0.4616 0.169 Uiso 1 1 calc R . .
C42 C 0.5096(17) 0.9443(5) 0.4256(4) 0.111(4) Uani 1 1 d . . .
H42A H 0.6395 0.9310 0.4322 0.167 Uiso 1 1 calc R . .
H42B H 0.4989 0.9971 0.4235 0.167 Uiso 1 1 calc R . .
H42C H 0.4650 0.9230 0.3908 0.167 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N8 80.6(2) . . ?
N1 Pt1 N14 81.4(2) . . ?
N8 Pt1 N14 162.0(2) . . ?
N1 Pt1 Cl1 178.94(15) . . ?
N8 Pt1 Cl1 99.08(14) . . ?
N14 Pt1 Cl1 98.90(15) . . ?
C2 N1 C6 122.7(5) . . ?
C2 N1 Pt1 119.4(4) . . ?
C6 N1 Pt1 117.8(4) . . ?
N1 C2 C3 121.2(6) . . ?
N1 C2 C7 111.8(5) . . ?
C3 C2 C7 127.0(6) . . ?
C2 C3 C4 117.3(6) . . ?
O19 C4 C3 123.6(6) . . ?
O19 C4 C5 115.6(6) . . ?
C3 C4 C5 120.7(6) . . ?
C6 C5 C4 118.7(6) . . ?
N1 C6 C5 119.4(6) . . ?
N1 C6 C13 113.2(5) . . ?
C5 C6 C13 127.4(6) . . ?
N8 C7 C12 121.6(6) . . ?
N8 C7 C2 114.4(6) . . ?
C12 C7 C2 124.0(6) . . ?
C9 N8 C7 118.2(6) . . ?
C9 N8 Pt1 128.1(5) . . ?
C7 N8 Pt1 113.7(4) . . ?
N8 C9 C10 122.4(7) . . ?
C9 C10 C11 120.1(7) . . ?
C10 C11 C12 118.9(7) . . ?
C7 C12 C11 118.7(6) . . ?
C18 C13 N14 120.6(6) . . ?
C18 C13 C6 125.5(6) . . ?
N14 C13 C6 113.9(5) . . ?
C15 N14 C13 118.4(6) . . ?
C15 N14 Pt1 128.0(4) . . ?
C13 N14 Pt1 113.6(4) . . ?
N14 C15 C16 122.3(6) . . ?
C17 C16 C15 119.6(7) . . ?
C16 C17 C18 119.3(7) . . ?
C13 C18 C17 119.7(6) . . ?
C4 O19 C20 118.5(5) . . ?
O19 C20 C21 109.9(5) . . ?
N22 C21 C20 112.4(6) . . ?
C27 N22 C23 109.8(5) . . ?
C27 N22 C21 113.1(5) . . ?
C23 N22 C21 111.0(5) . . ?
N22 C23 C24 110.6(6) . . ?
C23 C24 C25 112.4(7) . . ?
C26 C25 C24 110.0(7) . . ?
C25 C26 C27 111.5(7) . . ?
N22 C27 C26 110.2(6) . . ?
S30 Pt2 Cl4 89.78(6) . . ?
S30 Pt2 Cl3 91.11(6) . . ?
Cl4 Pt2 Cl3 178.93(7) . . ?
S30 Pt2 Cl2 177.51(7) . . ?
Cl4 Pt2 Cl2 92.06(6) . . ?
Cl3 Pt2 Cl2 87.07(6) . . ?
O30 S30 C31 107.1(3) . . ?
O30 S30 C32 107.6(3) . . ?
C31 S30 C32 104.1(3) . . ?
O30 S30 Pt2 119.71(19) . . ?
C31 S30 Pt2 106.8(2) . . ?
C32 S30 Pt2 110.4(2) . . ?
O40 C40 C42 120.1(12) . . ?
O40 C40 C41 121.7(10) . . ?
C42 C40 C41 118.2(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.942(5) . ?
Pt1 N8 2.007(6) . ?
Pt1 N14 2.013(5) . ?
Pt1 Cl1 2.3056(15) . ?
N1 C2 1.323(8) . ?
N1 C6 1.360(8) . ?
C2 C3 1.384(8) . ?
C2 C7 1.497(9) . ?
C3 C4 1.397(9) . ?
C4 O19 1.335(7) . ?
C4 C5 1.402(9) . ?
C5 C6 1.371(8) . ?
C6 C13 1.478(9) . ?
C7 N8 1.372(8) . ?
C7 C12 1.381(9) . ?
N8 C9 1.335(8) . ?
C9 C10 1.357(9) . ?
C10 C11 1.377(10) . ?
C11 C12 1.384(9) . ?
C13 C18 1.364(9) . ?
C13 N14 1.395(8) . ?
N14 C15 1.333(8) . ?
C15 C16 1.376(9) . ?
C16 C17 1.364(9) . ?
C17 C18 1.388(9) . ?
O19 C20 1.445(7) . ?
C20 C21 1.496(8) . ?
C21 N22 1.471(8) . ?
N22 C27 1.455(8) . ?
N22 C23 1.461(8) . ?
C23 C24 1.492(10) . ?
C24 C25 1.516(11) . ?
C25 C26 1.489(11) . ?
C26 C27 1.532(11) . ?
Pt2 S30 2.2017(15) . ?
Pt2 Cl4 2.2943(17) . ?
Pt2 Cl3 2.2957(16) . ?
Pt2 Cl2 2.3248(17) . ?
S30 O30 1.466(4) . ?
S30 C31 1.753(7) . ?
S30 C32 1.768(7) . ?
O40 C40 1.231(12) . ?
C40 C42 1.474(13) . ?
C40 C41 1.486(15) . ?
